Information card for entry 7251489

Structure parameters

• Formula: C17 H21 N3 O S
• Calculated formula: C17 H21 N3 O S
• Title of publication: Solid-state conformations of pharmaceutical polymorphs in solution: validation and invalidation by NMR.
• Authors of publication: Joshi, Kirthi; Sangwan, Shruti; Jose, K. V. Jovan; Agarwal, Vipin.; Nangia, Ashwini K.
• Journal of publication: CrystEngComm
• Year of publication: 2026
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 1339 - 1350
• a: 13.9971 ± 0.0004 Å
• b: 16.3389 ± 0.0005 Å
• c: 7.7318 ± 0.0002 Å
• α: 90°
• β: 114.482 ± 0.001°
• γ: 90°
• Cell volume: 1609.26 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No